cumyluron_CONF6_gas

Title:	cumyluron_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379632
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
cumyluron_CONF6_gas
Cl	-1.894193	1.077372	1.548838
O	0.976786	-3.036002	-0.331047
N	2.298672	-1.218906	-0.442831
N	0.481281	-1.278428	1.018777
C	2.807511	0.099457	-0.094760
C	1.732436	1.168279	-0.307024
C	3.946854	0.395178	-1.078608
C	3.386107	0.094623	1.326258
C	1.676742	2.321381	0.470376
C	0.808765	1.028221	-1.342332
C	1.228336	-1.910477	0.059257
C	-0.843624	-1.782084	1.307778
C	0.730260	3.305983	0.219485
C	-0.138164	2.006931	-1.591560
C	-0.181029	3.152979	-0.811233
C	-1.859430	-1.323580	0.292509
C	-2.381579	-0.033986	0.307566
C	-2.259599	-2.165979	-0.740623
C	-3.277508	0.407710	-0.651874
C	-3.155003	-1.742973	-1.710082
C	-3.665605	-0.455013	-1.664243
H	3.592697	0.373031	-2.109570
H	4.753989	-0.333514	-0.970150
H	4.108565	-0.716502	1.412656
H	2.624765	-0.061878	2.089405
H	3.910250	1.021851	1.556130
H	2.856603	-1.775817	-1.068137
H	2.371143	2.467343	1.286896
H	0.817049	0.134162	-1.952048
H	0.575679	-0.279350	1.113155
H	-1.123183	-1.452265	2.308393
H	-0.803603	-2.868530	1.328774
H	0.703441	4.191570	0.840872
H	-0.853211	1.863557	-2.390828
H	-0.925251	3.915174	-1.000219
H	-1.844367	-3.164309	-0.783262
H	-3.664020	1.416446	-0.605227
H	-3.450928	-2.418179	-2.501745
H	-4.366454	-0.115731	-2.415333
H	4.361453	1.384428	-0.891623

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.735920
O2	C11	1.217547
N3	C5	1.455387
N3	H27	1.006203
N3	C11	1.369665
N4	H30	1.007956
N4	C12	1.446570
N4	C11	1.370495
C5	C8	1.534304
C5	C6	1.530759
C5	C7	1.534115
C6	C9	1.391796
C6	C10	1.394506
C7	H40	1.088793
C7	H22	1.090321
C7	H23	1.092805
C8	H24	1.089649
C8	H25	1.089278
C8	H26	1.089642
C9	H28	1.081759
C9	C13	1.388602
C10	H29	1.082203
C10	C14	1.384436
C12	C16	1.507600
C12	H32	1.087386
C12	H31	1.090029
C13	H33	1.082176
C13	C15	1.384282
C14	C15	1.387146
C14	H34	1.081979
C15	H35	1.081907
C16	C18	1.391809
C16	C17	1.391373
C17	C19	1.385030
C18	C20	1.385833
C18	H36	1.082081
C19	H37	1.081257
C19	C21	1.385569
C20	C21	1.386238
C20	H38	1.081760
C21	H39	1.081868

Total SCF energy

	Value	Units
Total Energy	-1304.29609618	Eh
Nuclear Repulsion	1888.68097692	Eh
Electronic Energy	-3192.97707310	Eh
One Electron Energy	-5534.97131906	Eh
Two Electron Energy	2341.99424596	Eh
Potential Energy	-2604.17919706	Eh
Kinetic Energy	1299.88310088	Eh
Virial Ratio	2.00339492
Dispersion correction	-0.025294031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.25561	-15.98686	0.26875
y	1.14098	0.03167	1.17264
z	-5.48733	5.26134	-0.22599
μ [Debye]			3.11139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.29609618	Eh
Final Single Point Energy	-1304.32139021
Nuclear Repulsion	1888.68097692	Eh
Dispersion correction	-0.025294031	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License